2MMN
Solution Structure of the Reduced Thioredoxin from Plasmodium falciparum
SOLUTION NMR
NMR Experiment | ||||||||
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Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
1 | 2D 1H-15N HSQC | 1 mM [U-100% 13C; U-100% 15N] protein-6, 10 mM potassium chloride-7, 1 mM sodium azide-8, 0.1 mM DSS-9, 1 mM DTT-10 | 93% H2O/7% D2O | 7 | ambient | 293 | ||
2 | 2D 1H-13C HSQC | 1 mM [U-100% 13C; U-100% 15N] protein-11, 10 mM potassium chloride-12, 1 mM sodium azide-13, 0.1 mM DSS-14, 1 mM DTT-15 | 100% D2O | 7 | ambient | 293 | ||
3 | 3D HNCA | 1 mM [U-100% 13C; U-100% 15N] protein-6, 10 mM potassium chloride-7, 1 mM sodium azide-8, 0.1 mM DSS-9, 1 mM DTT-10 | 93% H2O/7% D2O | 7 | ambient | 293 | ||
4 | 3D HNCO | 1 mM [U-100% 13C; U-100% 15N] protein-6, 10 mM potassium chloride-7, 1 mM sodium azide-8, 0.1 mM DSS-9, 1 mM DTT-10 | 93% H2O/7% D2O | 7 | ambient | 293 | ||
5 | 3D HCCH-TOCSY | 1 mM [U-100% 13C; U-100% 15N] protein-11, 10 mM potassium chloride-12, 1 mM sodium azide-13, 0.1 mM DSS-14, 1 mM DTT-15 | 100% D2O | 7 | ambient | 293 | ||
6 | 2D 1H-1H NOESY | 1 mM protein-1, 10 mM potassium chloride-2, 1 mM sodium azide-3, 0.1 mM DSS-4, 1 mM DTT-5 | 93% H2O/7% D2O | 7 | ambient | 293 |
NMR Spectrometer Information | |||
---|---|---|---|
Spectrometer | Manufacturer | Model | Field Strength |
1 | Bruker | DRX | 600 |
2 | Bruker | DRX | 800 |
NMR Refinement | ||
---|---|---|
Method | Details | Software |
simulated annealing | TopSpin |
NMR Ensemble Information | |
---|---|
Conformer Selection Criteria | structures with the lowest energy |
Conformers Calculated Total Number | 1000 |
Conformers Submitted Total Number | 10 |
Representative Model | 1 (lowest energy) |
Computation: NMR Software | ||||
---|---|---|---|---|
# | Classification | Version | Software Name | Author |
1 | collection | TopSpin | Bruker Biospin | |
2 | processing | TopSpin | Bruker Biospin | |
3 | data analysis | AUREMOL | Bruker Biospin | |
4 | peak picking | AUREMOL | Bruker Biospin | |
5 | data analysis | TALOS | Cornilescu, Delaglio and Bax | |
6 | structure solution | CNS | Brunger, Adams, Clore, Gros, Nilges and Read | |
7 | refinement | CNS | Brunger, Adams, Clore, Gros, Nilges and Read |